(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C22H33N3O6S — CID 173294583

IUPAC(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCN1CCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](O)C[C@H]2C1=O
InChIInChI=1S/C22H33N3O6S/c1-21(8-9-21)32(30,31)24-20(29)22-13-14(22)7-5-3-4-6-10-25(2)19(28)17-12-15(26)11-16(17)18(27)23-22/h5,7,14-17,26H,3-4,6,8-13H2,1-2H3,(H,23,27)(H,24,29)/b7-5-/t14?,15-,16-,17-,22-/m1/s1
InChIKeyXJKBWFRHWIDPQX-NDEWZQCPSA-N
MW467.59 g/mol
LogP0.45
Rot. Bonds3

About (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 173294583) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID173294583
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCN1CCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](O)C[C@H]2C1=O
InChIInChI=1S/C22H33N3O6S/c1-21(8-9-21)32(30,31)24-20(29)22-13-14(22)7-5-3-4-6-10-25(2)19(28)17-12-15(26)11-16(17)18(27)23-22/h5,7,14-17,26H,3-4,6,8-13H2,1-2H3,(H,23,27)(H,24,29)/b7-5-/t14?,15-,16-,17-,22-/m1/s1
InChIKeyXJKBWFRHWIDPQX-NDEWZQCPSA-N
XLogP0.45
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1R,4R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173294480
(1R,4R,6S,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91273887
17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 75277252
(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate
CID 159179880
2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
CID 71028411
(7Z)-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 142701030
(7E)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66870882
(1R,4R,6S)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 123274729
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
CID 15987286
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-(2,6-dimethoxypyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90757456
(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
CID 50916517
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 66870601

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 173294583) is (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is CN1CCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](O)C[C@H]2C1=O.
What is the InChIKey of (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is XJKBWFRHWIDPQX-NDEWZQCPSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-21(8-9-21)32(30,31)24-20(29)22-13-14(22)7-5-3-4-6-10-25(2)19(28)17-12-15(26)11-16(17)18(27)23-22/h5,7,14-17,26H,3-4,6,8-13H2,1-2H3,(H,23,27)(H,24,29)/b7-5-/t14?,15-,16-,17-,22-/m1/s1.
What are the key properties of (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 173294583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).